GENERAL INFO

Title: 000073324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -821.673908405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6231 -0.0001 0.0000 2.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2661 -122.7117 -103.3424 -0.0007 0.0004 -2.9565

JOB |

Energies

Energy Value Units
SCF Done: -821.673929203 Eh
Zero-point correction 0.246521 Eh
Thermal correction to Energy 0.261886 Eh
Thermal correction to Enthalpy 0.262830 Eh
Thermal correction to Gibbs Free Energy 0.204181 Eh
Sum of electronic and zero-point Energies -821.427408 Eh
Sum of electronic and thermal Energies -821.412043 Eh
Sum of electronic and thermal Enthalpies -821.411099 Eh
Sum of electronic and thermal Free Energies -821.469748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6241 0.0000 0.0000 2.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0143 -104.4164 -121.6384 0.0003 -0.0001 -5.3284

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